5-(2-bromophenyl)-1,3-oxazole

• ChemBase ID: 42705
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(c2c(Br)cccc2)ocnc1
• Canonical SMILES: Brc1ccccc1c1cnco1
• InChI: InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H
• InChIKey: JLTHLCLAPCIKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(2-bromophenyl)-1,3-oxazole
• Synonyms: 5-(2-Bromophenyl)-1,3-oxazole; 5-(2-BroMophenyl)oxazole

Database IDs

• CAS Number: 328270-70-8
• MDL Number: MFCD05668985
• PubChem SID: 162047468
• PubChem CID: 3780551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2511117
• LogD (pH = 7.4): 2.2511163
• Log P: 2.2511163
• Molar Refractivity: 49.4039 cm^3
• Polarizability: 19.995987 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%